(4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate

C22H24N2O2 — CID 3634131

IUPAC(4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
SMILESCc1ccc(OC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)cc1
InChIInChI=1S/C22H24N2O2/c1-16-10-12-18(13-11-16)26-21(25)19-14-20(22(2,3)4)23-24(19)15-17-8-6-5-7-9-17/h5-14H,15H2,1-4H3
InChIKeyFHVYHLYMFNFLGD-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.76
Rot. Bonds4

About (4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate

(4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate (PubChem CID 3634131) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
PubChem CID3634131
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
SMILESCc1ccc(OC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)cc1
InChIInChI=1S/C22H24N2O2/c1-16-10-12-18(13-11-16)26-21(25)19-14-20(22(2,3)4)23-24(19)15-17-8-6-5-7-9-17/h5-14H,15H2,1-4H3
InChIKeyFHVYHLYMFNFLGD-UHFFFAOYSA-N
XLogP4.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate?
The IUPAC name of (4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate (CID 3634131) is (4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate.
What is the SMILES notation for (4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate?
The canonical SMILES for (4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate is Cc1ccc(OC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate?
The InChIKey is FHVYHLYMFNFLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-16-10-12-18(13-11-16)26-21(25)19-14-20(22(2,3)4)23-24(19)15-17-8-6-5-7-9-17/h5-14H,15H2,1-4H3.
What are the key properties of (4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate?
(4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate is sourced from PubChem (CID 3634131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).